methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C16H18F3N3O2 — CID 95146461

IUPACmethyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN2CCC[C@H](C(F)(F)F)C2)[nH]c2ncccc12
InChIInChI=1S/C16H18F3N3O2/c1-24-15(23)13-11-5-2-6-20-14(11)21-12(13)9-22-7-3-4-10(8-22)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyRIMRZSJRNWSXIM-JTQLQIEISA-N
MW341.33 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 95146461) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID95146461
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CN2CCC[C@H](C(F)(F)F)C2)[nH]c2ncccc12
InChIInChI=1S/C16H18F3N3O2/c1-24-15(23)13-11-5-2-6-20-14(11)21-12(13)9-22-7-3-4-10(8-22)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyRIMRZSJRNWSXIM-JTQLQIEISA-N
XLogP3.12
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
Lepzacitinib
CID 138624627
Jak3-IN-6
CID 89629876
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[3-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599329
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
Ethyl 4-{2-fluoro-5-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599508
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 95146461) is methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CN2CCC[C@H](C(F)(F)F)C2)[nH]c2ncccc12.
What is the InChIKey of methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RIMRZSJRNWSXIM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-24-15(23)13-11-5-2-6-20-14(11)21-12(13)9-22-7-3-4-10(8-22)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 95146461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).